use bitmasks BEGIN_PROVIDER [ integer, N_det_generators ] implicit none BEGIN_DOC ! For Single reference wave functions, the number of generators is 1 : the ! Hartree-Fock determinant END_DOC integer :: i double precision :: norm call write_time(6) norm = 0.d0 N_det_generators = N_det do i=1,N_det norm = norm + psi_average_norm_contrib_sorted(i) if (norm >= threshold_generators) then N_det_generators = i exit endif enddo N_det_generators = max(N_det_generators,1) call write_int(6,N_det_generators,'Number of generators') END_PROVIDER BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ] &BEGIN_PROVIDER [ double precision, psi_coef_generators, (psi_det_size,N_states) ] implicit none BEGIN_DOC ! For Single reference wave functions, the generator is the ! Hartree-Fock determinant END_DOC integer :: i, k psi_coef_generators = 0.d0 psi_det_generators = 0_bit_kind do i=1,N_det_generators do k=1,N_int psi_det_generators(k,1,i) = psi_det_sorted(k,1,i) psi_det_generators(k,2,i) = psi_det_sorted(k,2,i) enddo psi_coef_generators(i,:) = psi_coef_sorted(i,:) enddo END_PROVIDER BEGIN_PROVIDER [integer, degree_max_generators] implicit none BEGIN_DOC ! Max degree of excitation (respect to HF) of the generators END_DOC integer :: i,degree degree_max_generators = 0 do i = 1, N_det_generators call get_excitation_degree(HF_bitmask,psi_det_generators(1,1,i),degree,N_int) if(degree .gt. degree_max_generators)then degree_max_generators = degree endif enddo END_PROVIDER BEGIN_PROVIDER [ integer, size_select_max] implicit none BEGIN_DOC ! Size of the select_max array END_DOC size_select_max = 10000 END_PROVIDER BEGIN_PROVIDER [ double precision, select_max, (size_select_max) ] implicit none BEGIN_DOC ! Memo to skip useless selectors END_DOC select_max = huge(1.d0) END_PROVIDER